[(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C35H43F3O6 — CID 23241288

IUPAC[(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1OC(=O)C=C1[C@H]1CC=C(CC[C@@]2(C)[C@@H](C)CC=C3[C@@H]2CCCC3(C)C)CO1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C35H43F3O6/c1-22-13-15-26-27(12-9-18-32(26,2)3)33(22,4)19-17-23-14-16-28(42-21-23)25-20-29(39)43-30(25)44-31(40)34(41-5,35(36,37)38)24-10-7-6-8-11-24/h6-8,10-11,14-15,20,22,27-28,30H,9,12-13,16-19,21H2,1-5H3/t22-,27-,28+,30+,33-,34+/m0/s1
InChIKeySDFKAUPEXCQYLQ-YLZNJRTQSA-N
MW616.72 g/mol
LogP7.74
Rot. Bonds8

About [(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23241288) has the molecular formula C35H43F3O6 and a molecular weight of 616.72 g/mol. Its IUPAC name is [(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID23241288
Molecular FormulaC35H43F3O6
Molecular Weight616.72 g/mol
Exact Mass616.30
IUPAC Name[(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1OC(=O)C=C1[C@H]1CC=C(CC[C@@]2(C)[C@@H](C)CC=C3[C@@H]2CCCC3(C)C)CO1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C35H43F3O6/c1-22-13-15-26-27(12-9-18-32(26,2)3)33(22,4)19-17-23-14-16-28(42-21-23)25-20-29(39)43-30(25)44-31(40)34(41-5,35(36,37)38)24-10-7-6-8-11-24/h6-8,10-11,14-15,20,22,27-28,30H,9,12-13,16-19,21H2,1-5H3/t22-,27-,28+,30+,33-,34+/m0/s1
InChIKeySDFKAUPEXCQYLQ-YLZNJRTQSA-N
XLogP7.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(2S)-3-[(2R)-5-[2-[(1S,2S,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23243383
(2R)-5-[2-[(1R,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one
CID 101240052
(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-(furan-3-yl)-2,3-dihydropyran-6-one
CID 11485872
[(3R,3aS,6S,6aR,9R,9aS,9bR)-6a-hydroxy-3,6,9a-trimethyl-2-oxo-3a,4,5,6,7,8,9,9b-octahydro-3H-azuleno[8,7-b]furan-9-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 70677855
[(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 153312887
[(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11534843
[(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23250369
[(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 100956115
[(2R,4aR)-1,4a-dimethyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102158556
[(4R,5R,6S,7S,10R)-6-hydroxy-10-methyl-3-methylidene-1-oxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2-oxaspiro[4.5]decan-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 44596944
CID 10437868
CID 10437868
[(1S)-1-[(2S,4Z,7Z,10Z)-16-oxo-1-oxacyclohexadeca-4,7,10-trien-2-yl]propyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10649314

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23241288) is [(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H]1OC(=O)C=C1[C@H]1CC=C(CC[C@@]2(C)[C@@H](C)CC=C3[C@@H]2CCCC3(C)C)CO1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is SDFKAUPEXCQYLQ-YLZNJRTQSA-N. The full InChI is InChI=1S/C35H43F3O6/c1-22-13-15-26-27(12-9-18-32(26,2)3)33(22,4)19-17-23-14-16-28(42-21-23)25-20-29(39)43-30(25)44-31(40)34(41-5,35(36,37)38)24-10-7-6-8-11-24/h6-8,10-11,14-15,20,22,27-28,30H,9,12-13,16-19,21H2,1-5H3/t22-,27-,28+,30+,33-,34+/m0/s1.
What are the key properties of [(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 616.72 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2R)-5-[2-[(1S,2S,8aR)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-oxo-2H-furan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23241288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).